[Pw_forum] Problem with pp.x
Velia Minicozzi
velia.minicozzi at roma2.infn.it
Mon Mar 26 16:38:48 CEST 2007
Yes, it is the same location because the file scf.in is in
/nfs_home/home0/molcp/velia/density_test
and writes in subdir tmp_scf/
in pp.in we only wrote the total path for outdir.
So, I don't think this is the problem.
velia
On Mon, March 26, 2007 4:05 pm, Stefano de Gironcoli said:
> Are you using the same location for outdir in the two runs ?
> It's not evidently so from your input.
> stefano
>
> On Mon, 26 Mar 2007, Francesco.Stellato at roma2.infn.it wrote:
>
>> Hi all,
>>
>> when we tried to use pp.x after scf we met some problems.
>>
>> the input_pp file is:
>>
>> &inputPP
>> prefix='test_scf',
>> outdir='/nfs_home/home0/molcp/velia/density_test/tmp_scf/',
>> filplot='try_density',
>> plot_num=7,
>> kpoint=1,
>> kband=79,
>> lsign=.false.
>> /
>>
>> and the error is:
>>
>> p6_17713: p4_error: net_recv read: probable EOF on socket: 1
>> rm_l_1_9870: (6.535927) net_send: could not write to fd=5, errno = 32
>> p4_17545: p4_error: : 14
>> rm_l_4_17564: (4.264369) net_send: could not write to fd=5, errno = 32
>> p2_1649: p4_error: : 14
>> rm_l_2_1668: (5.768784) net_send: could not write to fd=5, errno = 32
>> rm_l_5_17587: (3.528745) net_send: could not write to fd=5, errno = 32
>> rm_l_7_17755: (2.025592) net_send: could not write to fd=5, errno = 32
>> p2_1649: (13.780259) net_send: could not write to fd=5, errno = 32
>> p4_17545: (16.277382) net_send: could not write to fd=5, errno = 32
>> p1_9851: (18.548953) net_send: could not write to fd=5, errno = 32
>> p7_17736: (14.036573) net_send: could not write to fd=5, errno = 32
>> p6_17713: (14.769242) net_send: could not write to fd=5, errno = 32
>> p5_17568: (15.541136) net_send: could not write to fd=5, errno = 32
>>
>> the input file for scf was:
>>
>> &control
>> calculation='scf'
>> restart_mode='from_scratch',
>> prefix='test_scf',
>> pseudo_dir = '/nfs_home/home0/molcp/espresso-3.0/pseudo/',
>> outdir='tmp_scf/'
>> /
>> &system
>> ibrav=0, nat=49, ntyp=5,
>> nspin=1, nelec=159, nbnd=81,
>> ecutwfc = 25.0, ecutrho = 200.0,
>> occupations='from_input',
>> /
>> &electrons
>> conv_thr = 1.0d-8,
>> mixing_beta = 0.7
>> /
>> ATOMIC_SPECIES
>> C 12.01 C.pbe-rrkjus.UPF
>> O 16.00 O.pbe-rrkjus.UPF
>> N 14.01 N.pbe-rrkjus.UPF
>> H 1.008 H.pbe-rrkjus.UPF
>> Cu 63.54 Cu.pbe-d-rrkjus.UPF
>>
>> ATOMIC_POSITIONS (angstrom)
>> H 13.048687135 5.346355322 10.977653086
>> C 12.566026597 6.326557370 10.966654622
>> H 12.411939015 6.654972557 12.004703275
>> H 13.240233934 7.047671386 10.481292067
>> C 11.251268793 6.204321534 10.219807284
>> O 10.870503680 5.139817746 9.711378941
>> N 10.508279932 7.341627200 10.153392499
>> H 10.851799312 8.265237196 10.439529139
>> C 9.278246390 7.384349378 9.393813447
>> H 9.390166625 6.713273454 8.528580432
>> C 8.069794071 6.889457087 10.241899349
>> H 8.452434666 6.441223687 11.168663227
>> H 7.457148193 7.759903727 10.528292424
>> C 7.219242223 5.888154094 9.549722730
>> N 6.680207486 6.104487363 8.289881371
>> C 5.993892227 5.011604056 7.963046398
>> H 5.458543361 4.858246263 7.032113723
>> N 6.072888857 4.106104365 8.964225756
>> H 5.649053164 3.186481812 8.963350003
>> C 6.845546044 4.638194209 9.974120387
>> H 7.098059531 4.073833804 10.862019564
>> C 9.068891453 8.830345900 8.908954804
>> O 9.749104797 9.746612790 9.437564822
>> N 8.152316580 8.997905139 7.950115018
>> C 7.995132917 10.328115369 7.382632331
>> H 8.968541449 10.801161043 7.171030809
>> H 7.496932087 11.025703602 8.078116333
>> C 7.185380471 10.297996368 6.087270636
>> O 6.952243927 11.329734586 5.422211538
>> N 6.752704598 9.067220941 5.756130388
>> C 5.932520964 8.876366609 4.588150955
>> H 6.496222695 9.012344672 3.641362293
>> H 5.095690122 9.601959120 4.536164452
>> C 5.387009510 7.461243923 4.631981063
>> O 5.720175774 6.662380948 5.537036403
>> N 4.501529641 7.071815577 3.690779473
>> H 4.285677746 7.691196720 2.914894886
>> C 3.992181275 5.721050851 3.682877910
>> H 3.093615439 5.672165591 3.049867744
>> H 3.688195251 5.457860111 4.707536993
>> C 5.024189371 4.691823890 3.178605788
>> O 6.021166121 5.008436877 2.538427033
>> N 4.700692577 3.405556878 3.489957243
>> H 3.896777355 3.165643506 4.057750735
>> H 5.318127309 2.659025040 3.187038428
>> Cu 7.014314620 7.623849931 7.009113480
>> O 8.796334955 6.287066861 5.780335454
>> H 9.736719137 6.325259373 6.039985386
>> H 8.774144625 6.615269176 4.860974877
>>
>> CELL_PARAMETERS
>> 28.400705 0.000000 0.000000
>> 0.000000 25.825008 0.000000
>> 0.000000 0.000000 27.283877
>>
>> K_POINTS {Gamma}
>>
>> OCCUPATIONS
>> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
>> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
>> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
>> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
>> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
>> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
>> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
>> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 1.0
>> 0.0
>>
>>
>> maybe some inconsistencies between scf and pp input files?
>> Thanks,
>>
>> Velia e Francesco
>>
>>
>>
>> --------------------------------------------------
>>
>> Dr. Francesco Stellato
>> Dip. di Fisica
>> Università di Roma Tor Vergata
>> Via della Ricerca Scientifica, 1
>> I-00133 Rome Italy
>>
>> Email: francesco.stellato at roma2.infn.it
>>
>>
>>
>>
>>
>> --------------------------------------------------
>>
>> Dr. Francesco Stellato
>> Dip. di Fisica
>> Università di Roma Tor Vergata
>> Via della Ricerca Scientifica, 1
>> I-00133 Rome Italy
>>
>> Email: francesco.stellato at roma2.infn.it
>> _______________________________________________
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>> Pw_forum at pwscf.org
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>>
*********************************
Velia Minicozzi
Department of Physics
University of Rome "Tor Vergata"
Via della Ricerca Scientifica, 1
00133 Rome - Italy
tel. +39 06 72594554
fax. +39 06 2023507
*********************************
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